1-[2-(2,4-dimethylphenoxy)ethyl]azepane

C16H25NO — CID 888345

IUPAC1-[2-(2,4-dimethylphenoxy)ethyl]azepane
SMILESCc1ccc(OCCN2CCCCCC2)c(C)c1
InChIInChI=1S/C16H25NO/c1-14-7-8-16(15(2)13-14)18-12-11-17-9-5-3-4-6-10-17/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyRGFYJSRWEQLPSS-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.56
Rot. Bonds4

About 1-[2-(2,4-dimethylphenoxy)ethyl]azepane

1-[2-(2,4-dimethylphenoxy)ethyl]azepane (PubChem CID 888345) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenoxy)ethyl]azepane.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenoxy)ethyl]azepane
PubChem CID888345
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[2-(2,4-dimethylphenoxy)ethyl]azepane
SMILESCc1ccc(OCCN2CCCCCC2)c(C)c1
InChIInChI=1S/C16H25NO/c1-14-7-8-16(15(2)13-14)18-12-11-17-9-5-3-4-6-10-17/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyRGFYJSRWEQLPSS-UHFFFAOYSA-N
XLogP3.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenoxy)ethyl]azepane?
The IUPAC name of 1-[2-(2,4-dimethylphenoxy)ethyl]azepane (CID 888345) is 1-[2-(2,4-dimethylphenoxy)ethyl]azepane.
What is the SMILES notation for 1-[2-(2,4-dimethylphenoxy)ethyl]azepane?
The canonical SMILES for 1-[2-(2,4-dimethylphenoxy)ethyl]azepane is Cc1ccc(OCCN2CCCCCC2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenoxy)ethyl]azepane?
The InChIKey is RGFYJSRWEQLPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-14-7-8-16(15(2)13-14)18-12-11-17-9-5-3-4-6-10-17/h7-8,13H,3-6,9-12H2,1-2H3.
What are the key properties of 1-[2-(2,4-dimethylphenoxy)ethyl]azepane?
1-[2-(2,4-dimethylphenoxy)ethyl]azepane has a molecular weight of 247.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenoxy)ethyl]azepane is sourced from PubChem (CID 888345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).